| 0 |
0RW |
4YXR |
4YXR_3 |
3-methyl-2H-indazole |
C8H8N2 |
Cc1c2ccccc2n[nH]1 |
132.163 |
['CHEMBL1762732'] |
NaN |
1 |
|
|
Cc1[nH]nc2ccccc12 |
[NaN] |
[N] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[1.55] |
[1.44] |
0 |
| 1 |
152 |
5N3N |
5N3N_3 |
CARNITINE |
C7H16NO3 |
C[N+](C)(C)C[C@@H](CC(=O)O)O |
162.207 |
['CHEMBL1229656'] |
['DB02648'] |
1 |
|
|
C[N+](C)(C)C[C@H](O)CC(=O)O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.963] |
[0.139] |
[0.77] |
[0.76] |
0 |
| 2 |
15I |
3ZO2 |
3ZO2_3 |
6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine |
C14H20N6 |
c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCNC4)CC3 |
272.349 |
['CHEMBL2420911'] |
NaN |
1 |
|
|
c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.974] |
[0.087] |
[1.75] |
[1.45] |
0 |
| 3 |
1LQ |
6Y0B |
6Y0B_3 |
quinazolin-4-amine |
C8H7N3 |
c1ccc2c(c1)c(ncn2)N |
145.161 |
['CHEMBL266128'] |
NaN |
1 |
|
|
Nc1ncnc2ccccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.078] |
[0.26] |
[0.66] |
0 |
| 4 |
1SB |
3OVV |
3OVV_3 |
N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide |
C16H16N2O3 |
COc1cccc(c1)CC(=O)N/N=C/c2ccc(cc2)O |
284.31 |
NaN |
NaN |
1 |
|
|
COc1cccc(CC(=O)N/N=C/c2ccc(O)cc2)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.95] |
[0.093] |
[1.36] |
[2.56] |
0 |
| 5 |
1SQ |
7AXW |
7AXW_3 |
ISOQUINOLIN-1-AMINE |
C9H8N2 |
c1ccc2c(c1)ccnc2N |
144.173 |
['CHEMBL62083'] |
NaN |
1 |
|
|
Nc1nccc2ccccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.956] |
[0.078] |
[NaN] |
[NaN] |
0 |
| 6 |
2PY |
2OH0 |
2OH0_3 |
(2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE |
C23H21N5O |
c1cc2c(cc1c3cc(cnc3)OC[C@H](CC4=C5C=CC=CC5N=C4)N)cn[nH]2 |
383.446 |
NaN |
['DB06977'] |
1 |
|
|
N[C@H](COc1cncc(-c2ccc3[nH]ncc3c2)c1)CC1=C2C=CC=CC2N=C1 |
[NaN] |
[Y] |
[1.0] |
[0.9655] |
[NaN] |
[NaN] |
[1.98] |
[1.43] |
0 |
| 7 |
2SB |
3OWP |
3OWP_3 |
(2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide |
C15H14BrN3O2 |
c1ccc(cc1)[C@@H](C(=O)N/N=C/c2ccc(c(c2)Br)O)N |
348.195 |
NaN |
NaN |
1 |
|
|
N[C@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1ccccc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.987] |
[0.101] |
[1.29] |
[2.07] |
0 |
| 8 |
35R |
5N23 |
5N23_3 |
1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea |
C19H23N7O2 |
c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5 |
381.432 |
['CHEMBL495727'] |
['DB05169'] |
1 |
|
|
O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.61, 0.39] |
[0.887, 0.887] |
[0.172, 0.172] |
[2.73, 2.82] |
[1.27, 1.42] |
2 |
| 9 |
3AB |
5N3Q |
5N3Q_3 |
3-aminobenzamide |
C7H8N2O |
c1cc(cc(c1)N)C(=O)N |
136.151 |
['CHEMBL81977'] |
NaN |
1 |
|
|
NC(=O)c1cccc(N)c1 |
[NaN, NaN] |
[N, N] |
[1.0, 1.0] |
[1.0, 0.61] |
[0.975, 0.876] |
[0.061, 0.117] |
[0.41, 0.2] |
[0.22, 0.14] |
0 |
| 10 |
3AE |
6SPM |
6SPM_2 |
4-(trifluoromethyl)benzoic acid |
C8H5F3O2 |
c1cc(ccc1C(=O)O)C(F)(F)F |
190.119 |
['CHEMBL443234'] |
NaN |
1 |
|
|
O=C(O)c1ccc(C(F)(F)F)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.96] |
[0.066] |
[1.11] |
[0.81] |
0 |
| 11 |
3SB |
3OXT |
3OXT_3 |
(2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide |
C16H17N3O3 |
Cc1cc(cc(c1/C=N/NC(=O)[C@H](c2ccccc2)N)O)O |
299.324 |
NaN |
NaN |
1 |
|
|
Cc1cc(O)cc(O)c1/C=N/NC(=O)[C@@H](N)c1ccccc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.946] |
[0.144] |
[1.77] |
[1.14] |
0 |
| 12 |
463 |
5N3F |
5N3F_4 |
N-[3-(aminomethyl)phenyl]acetamide |
C9H12N2O |
CC(=O)Nc1cccc(c1)CN |
164.204 |
NaN |
NaN |
1 |
|
|
CC(=O)Nc1cccc(CN)c1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.937, 0.764] |
[0.126, 0.235] |
[0.2, 0.4] |
[0.25, 0.49] |
0 |
| 13 |
46L |
5N3E |
5N3E_3 |
6-(dimethylamino)pyridine-3-carboxylic acid |
C8H10N2O2 |
CN(C)c1ccc(cn1)C(=O)O |
166.177 |
['CHEMBL394288'] |
NaN |
1 |
|
|
CN(C)c1ccc(C(=O)O)cn1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.98] |
[0.063] |
[1.24] |
[0.76] |
0 |
| 14 |
46P |
5N3A |
5N3A_5 |
4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine |
C8H10N4S |
Cc1c(sc(n1)N)c2nccn2C |
194.257 |
NaN |
NaN |
1 |
|
|
Cc1nc(N)sc1-c1nccn1C |
[NaN] |
[Y] |
[0.7692] |
[0.5385] |
[0.839] |
[0.153] |
[0.89] |
[2.21] |
0 |
| 15 |
47V |
5N1L |
5N1L_3 |
2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide |
C12H12N2O2 |
Cc1cc(c(o1)C)C(=O)Nc2ccncc2 |
216.236 |
['CHEMBL2357735'] |
NaN |
1 |
|
|
Cc1cc(C(=O)Nc2ccncc2)c(C)o1 |
[NaN] |
[Y] |
[1.0] |
[0.91] |
[0.96] |
[0.072] |
[1.36] |
[2.23] |
0 |
| 16 |
489 |
5N1K |
5N1K_3 |
(1S)-2-amino-1-(4-fluorophenyl)ethanol |
C8H10FNO |
c1cc(ccc1[C@@H](CN)O)F |
155.17 |
NaN |
NaN |
1 |
|
|
NC[C@@H](O)c1ccc(F)cc1 |
[NaN, NaN, NaN] |
[Y, Y, Y] |
[1.0, 0.6364, 0.6364] |
[1.0, 0.6364, 0.6364] |
[0.931, 0.705, 0.9] |
[0.121, 0.239, 0.281] |
[0.39, 0.49, 0.92] |
[0.4, 0.5, 0.48] |
0 |
| 17 |
495 |
5BX6 |
5BX6_3 |
4-chlorophthalazin-1(2H)-one |
C8H5ClN2O |
c1ccc2c(c1)C(=O)NN=C2Cl |
180.591 |
['CHEMBL2381525'] |
NaN |
1 |
|
|
O=c1[nH]nc(Cl)c2ccccc12 |
[NaN] |
[Y] |
[1.0] |
[0.9458] |
[0.933] |
[0.102] |
[2.65] |
[1.93] |
0 |
| 18 |
4L7 |
4UJA |
4UJA_3 |
7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one |
C17H14BrN3O2S |
c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O |
404.281 |
NaN |
NaN |
2 |
|
|
O=C(c1ccc(Br)s1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[0.9783] |
[0.972] |
[0.079] |
[0.45] |
[1.01] |
0 |
| 19 |
4L7 |
4Z83 |
4Z83_3 |
7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one |
C17H14BrN3O2S |
c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O |
404.281 |
NaN |
NaN |
2 |
|
|
O=C(c1ccc(Br)s1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[A, B, NaN] |
[Y, Y, Y] |
[1.0, 1.0, 0.375] |
[0.9696, 0.9888, 0.3337] |
[0.948, 0.948, 0.959] |
[0.103, 0.103, 0.126] |
[0.68, 0.68, 0.69] |
[0.97, 0.97, 0.77] |
2 |
| 20 |
4NB |
5N3J |
5N3J_3 |
4-NITROBENZOIC ACID |
C7H5NO4 |
c1cc(ccc1C(=O)O)[N+](=O)[O-] |
167.119 |
['CHEMBL101263'] |
NaN |
1 |
|
|
O=C(O)c1ccc([N+](=O)[O-])cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.975] |
[0.088] |
[0.83] |
[0.76] |
0 |
| 21 |
4PY |
2OJF |
2OJF_3 |
(2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE |
C22H20N6O |
c1c(cncc1OC[C@H](CC2=C3C=CCC=C3N=C2)N)C4=NCC5=NN=CC5=C4 |
384.434 |
NaN |
['DB07124'] |
1 |
|
|
N[C@H](COc1cncc(C2=NCC3=NN=CC3=C2)c1)CC1=C2C=CCC=C2N=C1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[3.08] |
[1.8] |
0 |
| 22 |
4SB |
3P0M |
3P0M_3 |
(2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide |
C17H18BrN3O2 |
c1ccc(cc1)[C@@H](CCN)C(=O)N/N=C/c2ccc(c(c2)Br)O |
376.248 |
NaN |
NaN |
1 |
|
|
NCC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1ccccc1 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.95, 0.943] |
[0.976, 0.976] |
[0.167, 0.167] |
[3.18, 3.18] |
[1.39, 1.39] |
2 |
| 23 |
4W1 |
5BX7 |
5BX7_3 |
1-benzothiophen-3-ylmethanol |
C9H8OS |
c1ccc2c(c1)c(cs2)CO |
164.224 |
['CHEMBL3358210'] |
NaN |
1 |
|
|
OCc1csc2ccccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.84] |
[0.161] |
[3.12] |
[2.71] |
0 |
| 24 |
504 |
5UZK |
5UZK_3 |
2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide |
C26H29N5O2S |
c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4c[nH]c5c4cccn5 |
475.606 |
['CHEMBL4245242'] |
NaN |
1 |
|
|
O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.933] |
[0.153] |
[1.02] |
[1.5] |
0 |
| 25 |
5AO |
5N3O |
5N3O_3 |
3-(1,3-oxazol-5-yl)aniline |
C9H8N2O |
c1cc(cc(c1)N)c2cnco2 |
160.173 |
['CHEMBL3262562'] |
NaN |
1 |
|
|
Nc1cccc(-c2cnco2)c1 |
[NaN, NaN, NaN] |
[Y, Y, Y] |
[1.0, 1.0, 1.0] |
[1.0, 1.0, 1.0] |
[0.929, 0.982, 0.925] |
[0.119, 0.054, 0.105] |
[1.21, 1.25, 1.17] |
[0.67, 0.63, 0.65] |
0 |
| 26 |
5H1 |
5N3P |
5N3P_3 |
1H-indol-5-ol |
C8H7NO |
c1cc2c(cc[nH]2)cc1O |
133.147 |
['CHEMBL404923'] |
NaN |
1 |
|
|
Oc1ccc2[nH]ccc2c1 |
[NaN] |
[N] |
[1.0] |
[1.0] |
[0.955] |
[0.08] |
[0.91] |
[0.66] |
0 |
| 27 |
6J9 |
5IZJ |
5IZJ_5 |
4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine |
C10H13N5 |
c1c[nH]c2c1c(ncn2)N3CCNCC3 |
203.244 |
['CHEMBL595554'] |
NaN |
2 |
|
|
c1nc(N2CCNCC2)c2cc[nH]c2n1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.589, 0.711] |
[0.288, 0.269] |
[1.35, 1.38] |
[2.01, 1.94] |
0 |
| 28 |
6J9 |
5J5X |
5J5X_4 |
4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine |
C10H13N5 |
c1c[nH]c2c1c(ncn2)N3CCNCC3 |
203.244 |
['CHEMBL595554'] |
NaN |
2 |
|
|
c1nc(N2CCNCC2)c2cc[nH]c2n1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.783] |
[0.325] |
[1.28] |
[2.05] |
0 |
| 29 |
6TV |
5LCQ |
5LCQ_3 |
~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide |
C14H19N3O2S |
CCCNCCNS(=O)(=O)c1cccc2c1ccnc2 |
293.385 |
['CHEMBL343437'] |
NaN |
2 |
|
|
CCCNCCNS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.978] |
[0.08] |
[0.39] |
[0.42] |
0 |
| 30 |
6TV |
6YQI |
6YQI_3 |
~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide |
C14H19N3O2S |
CCCNCCNS(=O)(=O)c1cccc2c1ccnc2 |
293.385 |
['CHEMBL343437'] |
NaN |
2 |
|
|
CCCNCCNS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.961] |
[0.102] |
[0.36] |
[0.61] |
0 |
| 31 |
6TX |
5LCR |
5LCR_3 |
2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium |
C14H20N3O2S |
CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2 |
294.393 |
NaN |
NaN |
2 |
|
|
CCCN(CCN)S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.971] |
[0.082] |
[0.29] |
[0.55] |
0 |
| 32 |
6TX |
6YQJ |
6YQJ_3 |
2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium |
C14H20N3O2S |
CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2 |
294.393 |
NaN |
NaN |
2 |
|
|
CCCN(CCN)S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[0.805] |
[0.948] |
[0.092] |
[0.32] |
[0.47] |
0 |
| 33 |
6TY |
5LCT |
5LCT_3 |
5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline |
C14H17N3O2S |
C[C@@H]1CNCCN1S(=O)(=O)c2cccc3c2ccnc3 |
291.369 |
['CHEMBL1318551'] |
NaN |
1 |
|
|
C[C@@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.969] |
[0.081] |
[0.34] |
[0.56] |
0 |
| 34 |
7CB |
5M0C |
5M0C_3 |
isoquinoline-5-sulfonamide |
C9H8N2O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N |
208.237 |
NaN |
NaN |
1 |
|
|
NS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.949] |
[0.135] |
[0.3] |
[0.41] |
0 |
| 35 |
7CT |
5M0L |
5M0L_3 |
~{N}-methylisoquinoline-5-sulfonamide |
C10H10N2O2S |
CNS(=O)(=O)c1cccc2c1ccnc2 |
222.264 |
NaN |
NaN |
2 |
|
|
CNS(=O)(=O)c1cccc2cnccc12 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.984, 0.974] |
[0.097, 0.074] |
[0.27, 0.34] |
[0.66, 0.48] |
0 |
| 36 |
7CT |
6YNC |
6YNC_3 |
~{N}-methylisoquinoline-5-sulfonamide |
C10H10N2O2S |
CNS(=O)(=O)c1cccc2c1ccnc2 |
222.264 |
NaN |
NaN |
2 |
|
|
CNS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.98] |
[0.063] |
[0.2] |
[0.49] |
0 |
| 37 |
7K7 |
5M71 |
5M71_3 |
5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline |
C15H20N3O2S |
C[C@@H]1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3 |
306.403 |
NaN |
NaN |
1 |
|
|
C[C@@H]1CNCCCN1S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.972] |
[0.077] |
[0.62] |
[0.46] |
0 |
| 38 |
7KB |
5M6Y |
5M6Y_3 |
5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline |
C15H19N3O2S |
Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3 |
305.395 |
NaN |
NaN |
2 |
|
|
Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.973] |
[0.079] |
[0.31] |
[0.71] |
0 |
| 39 |
7KB |
6YQK |
6YQK_3 |
5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline |
C15H19N3O2S |
Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3 |
305.395 |
NaN |
NaN |
2 |
|
|
Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.963] |
[0.075] |
[0.27] |
[0.74] |
0 |
| 40 |
7N9 |
5MHI |
5MHI_4 |
(5-chloranyl-2-methoxy-phenyl)methylazanium |
C8H11ClNO |
COc1ccc(cc1C[NH3+])Cl |
172.632 |
NaN |
NaN |
1 |
|
|
COc1ccc(Cl)cc1CN |
[NaN, NaN] |
[Y, Y] |
[1.0, 0.6364] |
[1.0, 0.6364] |
[0.923, 0.942] |
[0.14, 0.082] |
[0.17, 0.38] |
[0.51, 0.6] |
0 |
| 41 |
7QF |
7PIE |
7PIE_3 |
2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile |
C17H17N3O |
c1cc(cc(c1)[C@@H]2CNCCO2)c3ccc(c(c3)C#N)N |
279.336 |
NaN |
NaN |
1 |
|
|
N#Cc1cc(-c2cccc([C@@H]3CNCCO3)c2)ccc1N |
[NaN] |
[Y] |
[1.0] |
[0.869] |
[0.9] |
[0.123] |
[0.23] |
[0.43] |
0 |
| 42 |
7QI |
7PID |
7PID_3 |
2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile |
C17H17N3O |
c1cc(cc(c1)[C@@H]2COCCN2)c3ccc(c(c3)C#N)N |
279.336 |
NaN |
NaN |
1 |
|
|
N#Cc1cc(-c2cccc([C@@H]3COCCN3)c2)ccc1N |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.938] |
[0.082] |
[0.25] |
[0.41] |
0 |
| 43 |
7QL |
7PIF |
7PIF_3 |
5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile |
C19H21N3O |
c1cc(cc(c1)C2(CCOCC2)CN)c3ccc(c(c3)C#N)N |
307.39 |
NaN |
NaN |
1 |
|
|
N#Cc1cc(-c2cccc(C3(CN)CCOCC3)c2)ccc1N |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.965] |
[0.072] |
[0.29] |
[0.44] |
0 |
| 44 |
7QR |
7PIG |
7PIG_3 |
6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile |
C13H14ClN3 |
c1cc(c(c(c1/C=C\2/CCCNC2)Cl)C#N)N |
247.723 |
NaN |
NaN |
1 |
|
|
N#Cc1c(N)ccc(/C=C2/CCCNC2)c1Cl |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.929] |
[0.08] |
[0.75] |
[0.66] |
0 |
| 45 |
7QW |
7PIH |
7PIH_3 |
6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one |
C20H21N3O |
c1cc(cc(c1)c2ccc3c(c2)ccnc3O)CN4CCC(C4)N |
319.4 |
NaN |
NaN |
1 |
|
|
NC1CCN(Cc2cccc(-c3ccc4c(O)nccc4c3)c2)C1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.966] |
[0.09] |
[0.32] |
[0.8] |
0 |
| 46 |
7W8 |
7PNS |
7PNS_4 |
2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile |
C18H17FN4 |
CN(C)Cc1ccc(c(c1)c2ccc3c(c2)[nH]c(c3C#N)N)F |
308.353 |
NaN |
NaN |
1 |
|
|
CN(C)Cc1ccc(F)c(-c2ccc3c(C#N)c(N)[nH]c3c2)c1 |
[NaN] |
[Y] |
[0.8696] |
[0.8696] |
[0.881] |
[0.148] |
[0.78] |
[0.73] |
0 |
| 47 |
8BQ |
4UJB |
4UJB_3 |
7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
C19H16FN3O2 |
c1cc(cc(c1)F)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O |
337.348 |
NaN |
NaN |
1 |
|
|
O=C(c1cccc(F)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.965] |
[0.095] |
[3.1] |
[2.47] |
0 |
| 48 |
8ET |
5N1F |
5N1F_3 |
~{N}-quinolin-5-ylpyridine-3-carboxamide |
C15H11N3O |
c1cc2c(cccn2)c(c1)NC(=O)c3cccnc3 |
249.267 |
['CHEMBL1343177'] |
NaN |
1 |
|
|
O=C(Nc1cccc2ncccc12)c1cccnc1 |
[NaN] |
[Y] |
[1.0] |
[0.85] |
[0.769] |
[0.227] |
[0.37] |
[0.45] |
0 |
| 49 |
8FZ |
5N1D |
5N1D_4 |
(5-pyridin-3-yloxyfuran-2-yl)methanamine |
C10H10N2O2 |
c1cc(cnc1)Oc2ccc(o2)CN |
190.199 |
NaN |
NaN |
1 |
|
|
NCc1ccc(Oc2cccnc2)o1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.952] |
[0.087] |
[1.24] |
[0.97] |
0 |
| 50 |
8G2 |
5N1H |
5N1H_3 |
(4-methoxycarbonylphenyl)methylazanium |
C9H12NO2 |
COC(=O)c1ccc(cc1)C[NH3+] |
166.197 |
NaN |
NaN |
1 |
|
|
COC(=O)c1ccc(CN)cc1 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.27, 0.73] |
[0.895, 0.895] |
[0.168, 0.168] |
[0.27, 0.35] |
[0.27, 0.29] |
2 |
| 51 |
8G5 |
5N1G |
5N1G_4 |
(4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one |
C12H16N2O2S |
c1c(nc(s1)N)[C@H]2CC(=O)OC23CCCCC3 |
252.333 |
NaN |
NaN |
1 |
|
|
Nc1nc([C@H]2CC(=O)OC23CCCCC3)cs1 |
[NaN] |
[Y] |
[1.0] |
[0.85] |
[0.831] |
[0.14] |
[1.29] |
[1.49] |
0 |
| 52 |
8G8 |
5N1N |
5N1N_4 |
2-chloranyl-9-methyl-purine |
C6H5ClN4 |
Cn1cnc2c1nc(nc2)Cl |
168.584 |
NaN |
NaN |
1 |
|
|
Cn1cnc2cnc(Cl)nc21 |
[NaN] |
[Y] |
[1.0] |
[0.72] |
[0.793] |
[0.178] |
[1.16] |
[1.29] |
0 |
| 53 |
8GB |
5N1O |
5N1O_4 |
1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone |
C9H8Cl2O2 |
CC(=O)c1cc(cc(c1O)CCl)Cl |
219.065 |
NaN |
NaN |
1 |
|
|
CC(=O)c1cc(Cl)cc(CCl)c1O |
[NaN] |
[Y] |
[1.0] |
[0.75] |
[0.841] |
[0.165] |
[0.42] |
[0.4] |
0 |
| 54 |
8JT |
5N37 |
5N37_4 |
1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium |
C13H18NO2 |
c1cc2c(cc1C[NH2+]C3CCCC3)OCO2 |
220.288 |
NaN |
NaN |
1 |
|
|
c1cc2c(cc1CNC1CCCC1)OCO2 |
[NaN, NaN] |
[Y, Y] |
[1.0, 0.375] |
[0.82, 0.375] |
[0.954, 0.484] |
[0.091, 0.219] |
[0.54, 0.75] |
[0.48, 0.64] |
0 |
| 55 |
8JW |
5N33 |
5N33_3 |
3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one |
C6H5F3N2O |
C1=C(C(=O)NC=C1C(F)(F)F)N |
178.112 |
NaN |
NaN |
1 |
|
|
Nc1cc(C(F)(F)F)c[nH]c1=O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.972] |
[0.061] |
[0.36] |
[1.49] |
0 |
| 56 |
8K2 |
5N3T |
5N3T_2 |
5-chloranylthiophene-2-sulfonamide |
C4H4ClNO2S2 |
c1cc(sc1S(=O)(=O)N)Cl |
197.663 |
['CHEMBL447118'] |
NaN |
1 |
|
|
NS(=O)(=O)c1ccc(Cl)s1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[0.74, 0.74] |
[0.844, 0.779] |
[0.166, 0.222] |
[0.66, 0.72] |
[3.02, 1.53] |
0 |
| 57 |
8K5 |
5N32 |
5N32_3 |
[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium |
C8H10ClN2S |
c1cc(ccc1CSC(=[NH2+])N)Cl |
201.696 |
NaN |
NaN |
1 |
|
|
N=C(N)SCc1ccc(Cl)cc1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.861, 0.798] |
[0.225, 0.162] |
[0.57, 0.64] |
[0.71, 0.83] |
0 |
| 58 |
8KB |
5N3G |
5N3G_2 |
(6~{R})-1,4-oxazepan-6-ol |
C5H11NO2 |
C1COC[C@@H](CN1)O |
117.146 |
NaN |
NaN |
1 |
|
|
O[C@@H]1CNCCOC1 |
[NaN, NaN] |
[N, N] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.842, 0.694] |
[0.241, 0.152] |
[0.36, 0.34] |
[1.33, 0.96] |
0 |
| 59 |
8LZ |
5N39 |
5N39_3 |
(2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium |
C12H16NO2 |
c1cc2c(cc1[C@@H]3CCC[NH2+]3)OCCO2 |
206.261 |
NaN |
NaN |
1 |
|
|
c1cc2c(cc1[C@@H]1CCCN1)OCCO2 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.851] |
[0.121] |
[0.47] |
[0.55] |
0 |
| 60 |
8M2 |
5N3C |
5N3C_3 |
[azanyl(thiophen-3-yl)methylidene]azanium |
C5H7N2S |
c1cscc1C(=[NH2+])N |
127.187 |
NaN |
NaN |
1 |
|
|
N=C(N)c1ccsc1 |
[NaN] |
[N] |
[1.0] |
[0.69] |
[0.725] |
[0.216] |
[0.93] |
[0.45] |
0 |
| 61 |
8NE |
5N3D |
5N3D_3 |
[azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium |
C8H8F3N2 |
c1cc(ccc1C(=[NH2+])N)C(F)(F)F |
189.158 |
NaN |
NaN |
1 |
|
|
N=C(N)c1ccc(C(F)(F)F)cc1 |
[NaN] |
[Y] |
[1.0] |
[0.88] |
[0.851] |
[0.168] |
[0.41] |
[0.38] |
0 |
| 62 |
8PQ |
5N7U |
5N7U_4 |
4-bromanyl-3,5-dimethyl-1~{H}-pyrazole |
C5H7BrN2 |
Cc1c(c(n[nH]1)C)Br |
175.026 |
NaN |
NaN |
1 |
|
|
Cc1n[nH]c(C)c1Br |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.6, 0.4] |
[0.958, 0.958] |
[0.135, 0.135] |
[1.06, 0.97] |
[1.93, 0.95] |
2 |
| 63 |
9CY |
5VHB |
5VHB_3 |
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide |
C21H20N2O2 |
c1ccc(cc1)C[C@@H](CO)NC(=O)c2ccc(cc2)c3ccncc3 |
332.396 |
NaN |
NaN |
1 |
|
|
O=C(N[C@H](CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.965] |
[0.064] |
[1.14] |
[0.8] |
0 |
| 64 |
9D1 |
5VIB |
5VIB_3 |
3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol |
C25H26N4OS |
c1cc(cc(c1)O)CN(CCN2CCCC2)c3nc4ccc(cc4s3)c5ccncc5 |
430.565 |
NaN |
NaN |
1 |
|
|
Oc1cccc(CN(CCN2CCCC2)c2nc3ccc(-c4ccncc4)cc3s2)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.908] |
[0.143] |
[1.53] |
[1.41] |
0 |
| 65 |
9K6 |
5M75 |
5M75_4 |
5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline |
C15H19N3O2S |
C[C@H]1CNCCCN1S(=O)(=O)c2cccc3c2ccnc3 |
305.395 |
NaN |
NaN |
1 |
|
|
C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.986] |
[0.072] |
[0.31] |
[0.45] |
0 |
| 66 |
9LQ |
5O5M |
5O5M_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
C21H24BN3O4S |
B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O |
425.309 |
NaN |
NaN |
5 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.937] |
[0.107] |
[0.41] |
[0.91] |
0 |
| 67 |
9LQ |
5OL3 |
5OL3_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
C21H24BN3O4S |
B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O |
425.309 |
NaN |
NaN |
5 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.96] |
[0.088] |
[0.33] |
[0.8] |
0 |
| 68 |
9LQ |
5OT3 |
5OT3_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
C21H24BN3O4S |
B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O |
425.309 |
NaN |
NaN |
5 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.906] |
[0.157] |
[0.51] |
[1.23] |
0 |
| 69 |
9LQ |
6I2B |
6I2B_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
C21H24BN3O4S |
B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O |
425.309 |
NaN |
NaN |
5 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 0.9] |
[1.0, 0.693] |
[0.885, 0.891] |
[0.148, 0.164] |
[0.9, 0.4] |
[1.75, 1.23] |
0 |
| 70 |
9LQ |
6I2D |
6I2D_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
C21H24BN3O4S |
B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O |
425.309 |
NaN |
NaN |
5 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.91] |
[0.132] |
[1.03] |
[2.61] |
0 |
| 71 |
9NT |
5N1E |
5N1E_4 |
~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide |
C14H19N2O3 |
c1cc2c(cc1NC(=O)C[NH+]3CCCCC3)OCO2 |
263.312 |
NaN |
NaN |
1 |
|
|
O=C(CN1CCCCC1)Nc1ccc2c(c1)OCO2 |
[NaN] |
[Y] |
[0.7895] |
[0.7342] |
[0.875] |
[0.123] |
[0.86] |
[0.55] |
0 |
| 72 |
A02 |
3AG9 |
3AG9_2 |
(10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide |
C40H70N18O9 |
[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
947.099 |
['CHEMBL297394'] |
NaN |
1 |
|
|
[H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.85] |
[0.208] |
[0.87] |
[0.93] |
0 |
| 73 |
A03 |
3AGL |
3AGL_2 |
(10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido\npropyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide |
C37H63N17O9 |
[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
890.005 |
['CHEMBL505949'] |
NaN |
1 |
|
|
[H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.842, 0.926] |
[0.243, 0.14] |
[0.86, 0.9] |
[0.94, 0.99] |
0 |
| 74 |
ACP |
4IAC |
4IAC_4 |
PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER |
C11H18N5O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N |
505.208 |
['CHEMBL133463'] |
['DB03909'] |
1 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.975] |
[0.093] |
[1.64] |
[1.45] |
0 |
| 75 |
ADE |
6Y05 |
6Y05_3 |
ADENINE |
C5H5N5 |
c1[nH]c2c(n1)c(ncn2)N |
135.127 |
['CHEMBL226345'] |
['DB00173'] |
1 |
|
|
Nc1ncnc2[nH]cnc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.932] |
[0.091] |
[0.98] |
[1.03] |
0 |
| 76 |
ADP |
2QUR |
2QUR_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.886] |
[0.167] |
[0.76] |
[1.2] |
0 |
| 77 |
ADP |
4DH5 |
4DH5_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.962] |
[0.095] |
[1.37] |
[1.33] |
0 |
| 78 |
ADP |
4IAD |
4IAD_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.108] |
[1.25] |
[1.56] |
0 |
| 79 |
ADP |
4IAF |
4IAF_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.975] |
[0.106] |
[1.22] |
[1.3] |
0 |
| 80 |
ADP |
4IAI |
4IAI_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.954] |
[0.105] |
[0.97] |
[1.61] |
0 |
| 81 |
ADP |
4IAK |
4IAK_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.963] |
[0.094] |
[1.08] |
[1.4] |
0 |
| 82 |
ADP |
4IAY |
4IAY_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.971] |
[0.119] |
[1.09] |
[1.59] |
0 |
| 83 |
ADP |
4IAZ |
4IAZ_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.934] |
[0.128] |
[1.1] |
[1.56] |
0 |
| 84 |
ADP |
4IB0 |
4IB0_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.946] |
[0.097] |
[1.2] |
[1.49] |
0 |
| 85 |
ADP |
4IB1 |
4IB1_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.932] |
[0.118] |
[1.19] |
[1.42] |
0 |
| 86 |
ADP |
4IB3 |
4IB3_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.822] |
[0.18] |
[1.14] |
[1.37] |
0 |
| 87 |
ADP |
4NTT |
4NTT_2 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.908, 0.882] |
[0.332, 0.263] |
[1.01, 1.01] |
[1.43, 1.27] |
0 |
| 88 |
ADP |
4O21 |
4O21_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.792] |
[0.245] |
[1.04] |
[1.21] |
0 |
| 89 |
ADP |
4XW6 |
4XW6_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.941] |
[0.101] |
[1.34] |
[1.32] |
0 |
| 90 |
ADP |
6E21 |
6E21_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.9286] |
[1.0] |
[NaN] |
[NaN] |
[1.11] |
[1.44] |
0 |
| 91 |
ADP |
6EM6 |
6EM6_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.97] |
[0.061] |
[0.81] |
[1.22] |
0 |
| 92 |
ADP |
6EM7 |
6EM7_4 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.8519] |
[0.8519] |
[0.93] |
[0.082] |
[0.89] |
[1.18] |
0 |
| 93 |
ADP |
7UJX |
7UJX_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.989] |
[0.097] |
[1.0] |
[1.4] |
0 |
| 94 |
ADP |
7V0G |
7V0G_3 |
ADENOSINE-5'-DIPHOSPHATE |
C10H15N5O10P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
427.201 |
['CHEMBL14830'] |
['DB16833'] |
19 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.991] |
[0.087] |
[0.87] |
[1.31] |
0 |
| 95 |
AMP |
6EH2 |
6EH2_3 |
ADENOSINE MONOPHOSPHATE |
C10H14N5O7P |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
347.221 |
['CHEMBL752'] |
['DB00131'] |
2 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[0.83] |
[0.883] |
[0.155] |
[0.8] |
[1.27] |
0 |
| 96 |
AMP |
6ESA |
6ESA_3 |
ADENOSINE MONOPHOSPHATE |
C10H14N5O7P |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
347.221 |
['CHEMBL752'] |
['DB00131'] |
2 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.8261] |
[0.8261] |
[0.98] |
[0.063] |
[0.9] |
[0.94] |
0 |
| 97 |
ANP |
1CDK |
1CDK_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[NaN, NaN] |
[NaN, NaN] |
[1.71, 1.56] |
[1.53, 1.59] |
0 |
| 98 |
ANP |
4DFX |
4DFX_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.986] |
[0.046] |
[1.35] |
[1.35] |
0 |
| 99 |
ANP |
4DG0 |
4DG0_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.967] |
[0.088] |
[1.46] |
[1.45] |
0 |
| 100 |
ANP |
4DG3 |
4DG3_3 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.989] |
[0.097] |
[1.58] |
[1.45] |
0 |
| 101 |
ANP |
4DH7 |
4DH7_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.968] |
[0.093] |
[2.19] |
[1.45] |
0 |
| 102 |
ANP |
4DH8 |
4DH8_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.978] |
[0.088] |
[2.19] |
[1.44] |
0 |
| 103 |
ANP |
4HPT |
4HPT_3 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.871] |
[0.871] |
[0.979] |
[0.088] |
[1.39] |
[1.48] |
0 |
| 104 |
ANP |
4HPU |
4HPU_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[A, B] |
[Y, Y] |
[0.871, 1.0] |
[0.3919, 0.55] |
[0.982, 0.98] |
[0.069, 0.069] |
[1.18, 1.38] |
[1.38, 1.48] |
2 |
| 105 |
ANP |
4XW4 |
4XW4_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.093] |
[1.81] |
[1.61] |
0 |
| 106 |
ANP |
6MM5 |
6MM5_4 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[B] |
[Y] |
[1.0] |
[1.0] |
[0.98] |
[0.11] |
[1.43] |
[1.26] |
1 |
| 107 |
ANP |
7E0Z |
7E0Z_3 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.971] |
[0.098] |
[1.26] |
[1.02] |
0 |
| 108 |
ANP |
7E11 |
7E11_3 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.917] |
[0.311] |
[1.08] |
[1.11] |
0 |
| 109 |
ANP |
7E12 |
7E12_3 |
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER |
C10H17N6O12P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N |
506.196 |
['CHEMBL1230989'] |
NaN |
13 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.956] |
[0.155] |
[1.1] |
[1.07] |
0 |
| 110 |
AO8 |
5OTG |
5OTG_3 |
[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid |
C18H20BN3O4S |
B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O |
385.245 |
NaN |
NaN |
3 |
|
|
O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[0.8889] |
[0.8889] |
[0.92] |
[0.129] |
[0.36] |
[0.5] |
0 |
| 111 |
AO8 |
5OUC |
5OUC_3 |
[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid |
C18H20BN3O4S |
B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O |
385.245 |
NaN |
NaN |
3 |
|
|
O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[0.8889] |
[0.8889] |
[0.954] |
[0.105] |
[0.39] |
[0.52] |
0 |
| 112 |
AO8 |
6I2H |
6I2H_3 |
[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid |
C18H20BN3O4S |
B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O |
385.245 |
NaN |
NaN |
3 |
|
|
O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[0.8889] |
[0.8889] |
[0.937] |
[0.104] |
[0.39] |
[0.69] |
0 |
| 113 |
ARX |
3BWJ |
3BWJ_2 |
(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide |
C28H47N15O7 |
[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
705.769 |
['CHEMBL450179'] |
NaN |
1 |
|
|
[H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.875, 0.899] |
[0.17, 0.131] |
[0.87, 0.88] |
[1.36, 1.36] |
0 |
| 114 |
ATP |
3FJQ |
3FJQ_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.969] |
[0.112] |
[1.64] |
[1.2] |
0 |
| 115 |
ATP |
3QAL |
3QAL_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.973] |
[0.087] |
[0.69] |
[1.24] |
0 |
| 116 |
ATP |
3QAM |
3QAM_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.97] |
[0.081] |
[0.71] |
[1.34] |
0 |
| 117 |
ATP |
3X2U |
3X2U_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[0.9] |
[0.892] |
[0.141] |
[2.79] |
[1.54] |
0 |
| 118 |
ATP |
3X2V |
3X2V_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.978] |
[0.073] |
[1.3] |
[1.19] |
0 |
| 119 |
ATP |
3X2W |
3X2W_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.975] |
[0.066] |
[1.33] |
[1.44] |
0 |
| 120 |
ATP |
4DH1 |
4DH1_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.78] |
[0.26] |
[2.3] |
[1.31] |
0 |
| 121 |
ATP |
4DH3 |
4DH3_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.938] |
[0.111] |
[2.18] |
[1.3] |
0 |
| 122 |
ATP |
4WB5 |
4WB5_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[0.9742] |
[0.954] |
[0.078] |
[1.06] |
[1.25] |
0 |
| 123 |
ATP |
4WB6 |
4WB6_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.971, 0.963] |
[0.137, 0.132] |
[0.93, 0.93] |
[1.35, 1.36] |
0 |
| 124 |
ATP |
4WB8 |
4WB8_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.983] |
[0.069] |
[0.98] |
[1.31] |
0 |
| 125 |
ATP |
4XW5 |
4XW5_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.974] |
[0.092] |
[1.1] |
[1.43] |
0 |
| 126 |
ATP |
6EMA |
6EMA_3 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.6129] |
[0.6129] |
[0.968] |
[0.126] |
[0.85] |
[1.09] |
0 |
| 127 |
ATP |
6Y8C |
6Y8C_4 |
ADENOSINE-5'-TRIPHOSPHATE |
C10H16N5O13P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
507.181 |
['CHEMBL14249'] |
['DB00171'] |
14 |
|
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
[NaN] |
[Y] |
[0.871] |
[0.871] |
[0.98] |
[0.065] |
[0.96] |
[1.32] |
0 |
| 128 |
B4Z |
6EH3 |
6EH3_3 |
~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide |
C18H19N3O2S |
c1ccc(cc1)CNCCNS(=O)(=O)c2cccc3c2ccnc3 |
341.427 |
['CHEMBL148132'] |
NaN |
1 |
|
|
O=S(=O)(NCCNCc1ccccc1)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.948] |
[0.139] |
[0.38] |
[0.56] |
0 |
| 129 |
B99 |
3KKV |
3KKV_3 |
(2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine |
C28H25N5O2 |
Cc1c2cc(ccc2n[nH]1)c3cc(cnc3c4ccoc4)OC[C@H](Cc5c[nH]c6c5cccc6)N |
463.53 |
['CHEMBL593490'] |
NaN |
1 |
|
|
Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.889] |
[0.154] |
[1.53] |
[3.23] |
0 |
| 130 |
BEZ |
6SNN |
6SNN_2 |
BENZOIC ACID |
C7H6O2 |
c1ccc(cc1)C(=O)O |
122.121 |
['CHEMBL541'] |
['DB03793'] |
1 |
|
|
O=C(O)c1ccccc1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.968, 0.937] |
[0.085, 0.12] |
[0.18, 0.14] |
[0.25, 0.17] |
0 |
| 131 |
BJK |
5N1M |
5N1M_5 |
(4-methoxy-3-oxidanyl-phenyl)methylazanium |
C8H12NO2 |
COc1ccc(cc1O)C[NH3+] |
154.186 |
NaN |
NaN |
1 |
|
|
COc1ccc(CN)cc1O |
[NaN] |
[Y] |
[1.0] |
[0.81] |
[0.707] |
[0.187] |
[0.15] |
[0.25] |
0 |
| 132 |
BJN |
5N3B |
5N3B_4 |
2-pyridin-3-ylethylazanium |
C7H11N2 |
c1cc(cnc1)CC[NH3+] |
123.176 |
NaN |
NaN |
1 |
|
|
NCCc1cccnc1 |
[NaN] |
[N] |
[1.0] |
[0.83] |
[0.818] |
[0.131] |
[0.2] |
[0.28] |
0 |
| 133 |
BJQ |
5N3I |
5N3I_3 |
[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium |
C10H14NO2 |
COC(=O)[C@H](Cc1ccccc1)[NH3+] |
180.224 |
NaN |
NaN |
1 |
|
|
COC(=O)[C@@H](N)Cc1ccccc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.984] |
[0.048] |
[0.19] |
[0.39] |
0 |
| 134 |
BVZ |
6ERT |
6ERT_3 |
[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide |
C21H25BN3O5S |
[B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)(O)O |
442.316 |
NaN |
NaN |
1 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2[B-](O)(O)O)CC1 |
[NaN] |
[Y] |
[1.0] |
[0.9677] |
[0.958] |
[0.112] |
[2.3] |
[1.18] |
0 |
| 135 |
CDT |
5N3R |
5N3R_2 |
4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID |
C6H12N2O3S |
CSCC[C@H](C(=O)O)NC(=O)N |
192.236 |
NaN |
['DB03364'] |
1 |
|
|
CSCC[C@@H](NC(N)=O)C(=O)O |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.93] |
[0.135] |
[0.47] |
[0.97] |
0 |
| 136 |
E3Z |
6FRX |
6FRX_3 |
~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide |
C19H16ClN5O |
C=CC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccccc3)Cl |
365.816 |
NaN |
NaN |
1 |
|
|
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.926] |
[0.123] |
[1.4] |
[3.26] |
0 |
| 137 |
E5E |
5N3L |
5N3L_3 |
Noradrenaline |
C8H12NO3 |
c1cc(c(cc1[C@H](C[NH3+])O)O)O |
170.186 |
NaN |
NaN |
1 |
|
|
NC[C@H](O)c1ccc(O)c(O)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.976] |
[0.063] |
[0.43] |
[0.52] |
0 |
| 138 |
E9Q |
5N7P |
5N7P_3 |
5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile |
C8H11N5 |
C1CCN(C1)c2c(c([nH]n2)N)C#N |
177.206 |
['CHEMBL2393369'] |
NaN |
1 |
|
|
N#Cc1c(N2CCCC2)n[nH]c1N |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.951] |
[0.068] |
[0.76] |
[0.42] |
0 |
| 139 |
EE4 |
6C0U |
6C0U_2 |
N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide |
C30H30FN5O5 |
CCCOc1ccc(c(c1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CNC[C@H]3NC(=O)c4ccc5c(c4)cn[nH]5)F)OC |
559.588 |
NaN |
NaN |
1 |
|
|
CCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3[nH]ncc3c2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.956] |
[0.182] |
[3.07] |
[1.51] |
0 |
| 140 |
EMU |
4YXS |
4YXS_3 |
N-BENZYL-9H-PURIN-6-AMINE |
C12H11N5 |
c1ccc(cc1)CNc2c3c([nH]cn3)ncn2 |
225.249 |
['CHEMBL228862'] |
NaN |
1 |
|
|
c1ccc(CNc2ncnc3[nH]cnc23)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.953] |
[0.095] |
[2.91] |
[3.28] |
0 |
| 141 |
F05 |
5N36 |
5N36_4 |
1H-isoindol-3-amine |
C8H8N2 |
c1ccc2c(c1)CN=C2N |
132.163 |
['CHEMBL1617729'] |
NaN |
1 |
|
|
NC1=NCc2ccccc21 |
[NaN] |
[N] |
[1.0] |
[1.0] |
[0.861] |
[0.129] |
[1.47] |
[1.61] |
0 |
| 142 |
G96 |
3E8C |
3E8C_3 |
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol |
C24H27N7O3 |
CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@@H](Cc4ccccc4)N |
461.516 |
['CHEMBL1098938'] |
NaN |
1 |
|
|
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21 |
[NaN, NaN, NaN, NaN, NaN, NaN] |
[Y, Y, Y, Y, Y, Y] |
[1.0, 1.0, 1.0, 1.0, 1.0, 1.0] |
[1.0, 1.0, 1.0, 1.0, 1.0, 1.0] |
[0.944, 0.942, 0.922, 0.94, 0.924, 0.925] |
[0.104, 0.113, 0.142, 0.12, 0.131, 0.134] |
[2.3, 2.47, 2.33, 2.42, 2.49, 2.27] |
[1.23, 1.31, 1.19, 1.26, 1.33, 1.23] |
0 |
| 143 |
G98 |
3E8E |
3E8E_3 |
4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol |
C24H29N7O3 |
CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccccc4 |
463.532 |
NaN |
NaN |
1 |
|
|
CCn1c(C2=C(N)NON2)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21 |
[NaN, NaN, NaN, NaN, NaN, NaN] |
[Y, Y, Y, Y, Y, Y] |
[1.0, 1.0, 1.0, 1.0, 1.0, 1.0] |
[1.0, 1.0, 1.0, 1.0, 1.0, 1.0] |
[0.901, 0.891, 0.906, 0.888, 0.871, 0.892] |
[0.154, 0.162, 0.151, 0.152, 0.193, 0.158] |
[2.53, 2.42, 2.35, 2.39, 2.44, 2.41] |
[1.55, 1.63, 1.6, 1.52, 1.45, 1.37] |
0 |
| 144 |
GAB |
6SPU |
6SPU_3 |
3-AMINOBENZOIC ACID |
C7H7NO2 |
c1cc(cc(c1)N)C(=O)O |
137.136 |
['CHEMBL307782'] |
['DB02054'] |
1 |
|
|
Nc1cccc(C(=O)O)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.985] |
[0.064] |
[1.18] |
[0.94] |
0 |
| 145 |
GGB |
5N3K |
5N3K_2 |
L-CANAVANINE |
C5H12N4O3 |
[H]/N=C(\N)/NOCC[C@@H](C(=O)O)N |
176.174 |
['CHEMBL443732'] |
['DB01833'] |
1 |
|
|
[H]/N=C(\N)NOCC[C@H](N)C(=O)O |
[NaN] |
[Y] |
[0.5] |
[0.5] |
[0.965] |
[0.069] |
[1.53] |
[0.69] |
0 |
| 146 |
GVG |
2UW3 |
2UW3_3 |
3-METHYL-4-PHENYL-1H-PYRAZOLE |
C10H10N2 |
Cc1c(c[nH]n1)c2ccccc2 |
158.2 |
['CHEMBL228114'] |
NaN |
1 |
|
|
Cc1n[nH]cc1-c1ccccc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.963] |
[0.094] |
[0.85] |
[2.58] |
0 |
| 147 |
GVN |
2UW5 |
2UW5_3 |
(2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE |
C17H16ClN3 |
c1cc(ccc1c2c[nH]nc2)[C@@H](CN)c3ccc(cc3)Cl |
297.782 |
['CHEMBL227924'] |
['DB07857'] |
1 |
|
|
NC[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.946] |
[0.161] |
[1.18] |
[1.41] |
0 |
| 148 |
GVQ |
2UW8 |
2UW8_3 |
(2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE |
C14H14ClN |
c1ccc(cc1)[C@@H](CN)c2ccc(cc2)Cl |
231.721 |
NaN |
['DB07860'] |
1 |
|
|
NC[C@H](c1ccccc1)c1ccc(Cl)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.832] |
[0.203] |
[1.06] |
[0.99] |
0 |
| 149 |
H52 |
2GNH |
2GNH_3 |
(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE |
C16H21N3O2S |
Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C |
319.422 |
['CHEMBL406821'] |
['DB07876'] |
3 |
|
|
Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.952, 0.927] |
[0.135, 0.126] |
[2.24, 2.21] |
[2.64, 2.42] |
0 |
| 150 |
H52 |
2GNL |
2GNL_3 |
(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE |
C16H21N3O2S |
Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C |
319.422 |
['CHEMBL406821'] |
['DB07876'] |
3 |
|
|
Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.954] |
[0.165] |
[2.51] |
[3.01] |
0 |
| 151 |
H52 |
5M6V |
5M6V_3 |
(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE |
C16H21N3O2S |
Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C |
319.422 |
['CHEMBL406821'] |
['DB07876'] |
3 |
|
|
Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.59, 0.41] |
[0.975, 0.975] |
[0.096, 0.096] |
[0.53, 0.59] |
[0.74, 0.67] |
2 |
| 152 |
HBD |
5N3S |
5N3S_2 |
4-HYDROXYBENZAMIDE |
C7H7NO2 |
c1cc(ccc1C(=O)N)O |
137.136 |
['CHEMBL123617'] |
NaN |
1 |
|
|
NC(=O)c1ccc(O)cc1 |
[A, B] |
[N, N] |
[1.0, 1.0] |
[0.6, 0.4] |
[0.983, 0.983] |
[0.079, 0.079] |
[0.25, 0.3] |
[0.15, 0.4] |
2 |
| 153 |
I5G |
7Y1G |
7Y1G_2 |
1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide |
C23H20Cl2N4O3 |
COc1cc2c(ccnc2Cl)cc1C(=O)N[C@@H](c3ccc(c(c3)Cl)C#N)[C@H]4C[C@@H](CN4)O |
471.336 |
NaN |
NaN |
1 |
|
|
COc1cc2c(Cl)nccc2cc1C(=O)N[C@@H](c1ccc(C#N)c(Cl)c1)[C@H]1C[C@H](O)CN1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.965, 0.965] |
[0.122, 0.102] |
[1.22, 1.41] |
[1.62, 1.6] |
0 |
| 154 |
I5S |
2JDT |
2JDT_3 |
ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE |
C20H22ClN3O3S |
c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl |
419.925 |
['CHEMBL227381'] |
['DB07947'] |
1 |
|
|
O=S(=O)(NCCNCCOCc1ccc(Cl)cc1)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.924] |
[0.14] |
[1.15] |
[1.33] |
0 |
| 155 |
IPH |
3NX8 |
3NX8_3 |
PHENOL |
C6H6O |
c1ccc(cc1)O |
94.111 |
['CHEMBL14060'] |
['DB03255'] |
2 |
|
|
Oc1ccccc1 |
[NaN, NaN, NaN] |
[N, N, N] |
[1.0, 1.0, 1.0] |
[1.0, 1.0, 1.0] |
[0.973, 0.945, 0.867] |
[0.096, 0.239, 0.186] |
[0.81, 0.87, 0.82] |
[0.55, 0.63, 0.61] |
0 |
| 156 |
IPH |
6Z44 |
6Z44_2 |
PHENOL |
C6H6O |
c1ccc(cc1)O |
94.111 |
['CHEMBL14060'] |
['DB03255'] |
2 |
|
|
Oc1ccccc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.944] |
[0.074] |
[0.71] |
[0.54] |
0 |
| 157 |
IQB |
3VQH |
3VQH_3 |
N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE |
C20H20BrN3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)NCCNC\C=C\c3ccc(cc3)Br |
446.361 |
['CHEMBL104264'] |
['DB07995'] |
1 |
|
|
O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.5, 0.5] |
[0.943, 0.943] |
[0.16, 0.16] |
[1.86, 1.97] |
[1.97, 1.82] |
2 |
| 158 |
IQP |
5LCU |
5LCU_3 |
1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE |
C14H17N3O2S |
C[C@H]1CNCC[N@]1S(=O)(=O)c2cccc3c2ccnc3 |
291.369 |
['CHEMBL1233654'] |
['DB07996'] |
1 |
|
|
C[C@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.986] |
[0.068] |
[0.3] |
[0.54] |
0 |
| 159 |
IQU |
5M0B |
5M0B_3 |
N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE |
C11H13N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)NCCN |
251.305 |
['CHEMBL344314'] |
NaN |
2 |
|
|
NCCNS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.993] |
[0.062] |
[0.29] |
[0.43] |
0 |
| 160 |
IQU |
6YNB |
6YNB_3 |
N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE |
C11H13N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)NCCN |
251.305 |
['CHEMBL344314'] |
NaN |
2 |
|
|
NCCNS(=O)(=O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.974] |
[0.11] |
[0.29] |
[0.58] |
0 |
| 161 |
ISQ |
6F14 |
6F14_3 |
ISOQUINOLINE |
C9H7N |
c1ccc2cnccc2c1 |
129.159 |
['CHEMBL12315'] |
['DB04329'] |
2 |
|
|
c1ccc2cnccc2c1 |
[NaN] |
[N] |
[1.0] |
[0.84] |
[0.926] |
[0.119] |
[0.2] |
[0.29] |
0 |
| 162 |
ISQ |
6YPP |
6YPP_3 |
ISOQUINOLINE |
C9H7N |
c1ccc2cnccc2c1 |
129.159 |
['CHEMBL12315'] |
['DB04329'] |
2 |
|
|
c1ccc2cnccc2c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.921] |
[0.119] |
[0.2] |
[0.28] |
0 |
| 163 |
J0G |
6E99 |
6E99_3 |
2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide |
C23H26N4O2 |
C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3 |
390.478 |
NaN |
NaN |
1 |
|
|
COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCN)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.89] |
[0.163] |
[0.7] |
[1.03] |
0 |
| 164 |
J0P |
6E9L |
6E9L_3 |
N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide |
C21H18N2O3 |
c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccncc4 |
346.379 |
NaN |
NaN |
1 |
|
|
O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.951] |
[0.172] |
[0.92] |
[1.17] |
0 |
| 165 |
J4B |
6QJ7 |
6QJ7_3 |
~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide |
C18H18F2N2O4 |
CCc1c(c(ccc1C(=O)NNC(=O)[C@H](c2cc(cc(c2)F)F)O)O)C |
364.343 |
NaN |
NaN |
1 |
|
|
CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(O)c1C |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.928] |
[0.088] |
[0.86] |
[1.57] |
0 |
| 166 |
L15 |
2UW4 |
2UW4_3 |
2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE |
C12H15N3 |
Cc1c(c[nH]n1)c2ccc(cc2)CCN |
201.268 |
['CHEMBL228224'] |
['DB08070'] |
1 |
|
|
Cc1n[nH]cc1-c1ccc(CCN)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.913] |
[0.142] |
[0.99] |
[2.34] |
0 |
| 167 |
L20 |
2JDS |
2JDS_3 |
(2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE |
C24H23N5O |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N |
397.472 |
['CHEMBL379300'] |
['DB08073'] |
3 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.884] |
[0.18] |
[1.3] |
[1.67] |
0 |
| 168 |
L20 |
2JDV |
2JDV_3 |
(2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE |
C24H23N5O |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N |
397.472 |
['CHEMBL379300'] |
['DB08073'] |
3 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.151] |
[1.29] |
[1.62] |
0 |
| 169 |
L20 |
2UZU |
2UZU_3 |
(2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE |
C24H23N5O |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N |
397.472 |
['CHEMBL379300'] |
['DB08073'] |
3 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[1.88] |
[2.66] |
0 |
| 170 |
L9L |
3L9L |
3L9L_3 |
5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one |
C21H19F3N4OS |
c1cc(ccc1C[C@@H](CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F |
432.462 |
['CHEMBL1081831'] |
NaN |
1 |
|
|
N[C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.951, 0.953] |
[0.087, 0.091] |
[2.66, 2.63] |
[2.68, 3.03] |
0 |
| 171 |
L9M |
3L9M |
3L9M_3 |
(2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine |
C20H22N6S |
Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)c(n[nH]4)C)N |
378.494 |
NaN |
NaN |
1 |
|
|
Cc1ccc(C[C@H](N)CNc2nnc(-c3ccc4[nH]nc(C)c4c3)s2)cc1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.824, 0.822] |
[0.165, 0.167] |
[3.32, 3.09] |
[2.41, 2.65] |
0 |
| 172 |
L9N |
3L9N |
3L9N_3 |
(2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine |
C19H20N6S |
Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)cn[nH]4)N |
364.467 |
NaN |
NaN |
1 |
|
|
Cc1ccc(C[C@H](N)CNc2nnc(-c3ccc4[nH]ncc4c3)s2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.874] |
[0.164] |
[3.04] |
[2.01] |
0 |
| 173 |
LL1 |
3DNE |
3DNE_3 |
3-pyridin-4-yl-1H-indazole |
C12H9N3 |
c1ccc2c(c1)c(n[nH]2)c3ccncc3 |
195.22 |
['CHEMBL1234032'] |
['DB08113'] |
1 |
|
|
c1ccc2c(-c3ccncc3)n[nH]c2c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.964] |
[0.093] |
[2.83] |
[2.18] |
0 |
| 174 |
LL2 |
3DND |
3DND_3 |
5-benzyl-1,3-thiazol-2-amine |
C10H10N2S |
c1ccc(cc1)Cc2cnc(s2)N |
190.265 |
['CHEMBL1234033'] |
['DB08114'] |
1 |
|
|
Nc1ncc(Cc2ccccc2)s1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.812] |
[0.222] |
[2.1] |
[2.2] |
0 |
| 175 |
LQ2 |
6SOX |
6SOX_2 |
4-aminocarbonylbenzoic acid |
C8H7NO3 |
c1cc(ccc1C(=O)N)C(=O)O |
165.146 |
['CHEMBL335258'] |
NaN |
1 |
|
|
NC(=O)c1ccc(C(=O)O)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.893] |
[0.127] |
[0.42] |
[0.28] |
0 |
| 176 |
LR5 |
6SPS |
6SPS_4 |
4-(trifluoromethyl)benzamide |
C8H6F3NO |
c1cc(ccc1C(=O)N)C(F)(F)F |
189.135 |
['CHEMBL4065573'] |
NaN |
1 |
|
|
NC(=O)c1ccc(C(F)(F)F)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.954] |
[0.069] |
[0.16] |
[0.46] |
0 |
| 177 |
LR8 |
6SPY |
6SPY_2 |
6-morpholin-4-ylpyridine-3-carboxamide |
C10H13N3O2 |
c1cc(ncc1C(=O)N)N2CCOCC2 |
207.229 |
['CHEMBL1720183'] |
NaN |
1 |
|
|
NC(=O)c1ccc(N2CCOCC2)nc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.937] |
[0.087] |
[0.39] |
[0.5] |
0 |
| 178 |
LRT |
6SQ1 |
6SQ1_3 |
5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine |
C14H18N4O2S |
c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 |
306.383 |
['CHEMBL1667963'] |
NaN |
3 |
|
|
Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.48, 0.52] |
[0.981, 0.981] |
[0.085, 0.085] |
[0.16, 0.18] |
[0.65, 0.51] |
2 |
| 179 |
LRT |
6Y2U |
6Y2U_3 |
5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine |
C14H18N4O2S |
c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 |
306.383 |
['CHEMBL1667963'] |
NaN |
3 |
|
|
Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.5, 0.5] |
[0.953, 0.953] |
[0.11, 0.11] |
[0.18, 0.17] |
[0.46, 0.38] |
2 |
| 180 |
LRT |
6YNT |
6YNT_5 |
5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine |
C14H18N4O2S |
c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 |
306.383 |
['CHEMBL1667963'] |
NaN |
3 |
|
|
Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 |
[NaN] |
[Y] |
[1.0] |
[0.739] |
[0.854] |
[0.175] |
[0.37] |
[0.73] |
0 |
| 181 |
M01 |
2VNW |
2VNW_3 |
1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine |
C11H16N6 |
c1[nH]c2c(n1)c(ncn2)N3CCC(CC3)CN |
232.285 |
['CHEMBL259356'] |
NaN |
1 |
|
|
NCC1CCN(c2ncnc3[nH]cnc23)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.958] |
[0.113] |
[1.2] |
[1.02] |
0 |
| 182 |
M02 |
2VNY |
2VNY_3 |
1-(9H-purin-6-yl)piperidin-4-amine |
C10H14N6 |
c1[nH]c2c(n1)c(ncn2)N3CCC(CC3)N |
218.258 |
['CHEMBL261260'] |
NaN |
1 |
|
|
NC1CCN(c2ncnc3[nH]cnc23)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.926] |
[0.108] |
[1.2] |
[1.21] |
0 |
| 183 |
M03 |
2VO0 |
2VO0_6 |
1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine |
C18H20ClN5 |
c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl |
341.838 |
['CHEMBL406863'] |
['DB08148'] |
1 |
|
|
NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.941, 0.978] |
[0.108, 0.084] |
[0.89, 0.83] |
[0.85, 0.97] |
0 |
| 184 |
M04 |
2VO3 |
2VO3_4 |
1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine |
C19H22ClN5 |
c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl |
355.864 |
['CHEMBL260000'] |
['DB08149'] |
1 |
|
|
NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.958] |
[0.129] |
[0.89] |
[0.94] |
0 |
| 185 |
M05 |
2VO6 |
2VO6_4 |
4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium |
C18H21ClN5 |
c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl |
342.846 |
NaN |
['DB08150'] |
2 |
|
|
NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.968] |
[0.115] |
[0.9] |
[0.89] |
0 |
| 186 |
M05 |
2VO7 |
2VO7_3 |
4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium |
C18H21ClN5 |
c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl |
342.846 |
NaN |
['DB08150'] |
2 |
|
|
NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.669, 0.9] |
[0.259, 0.126] |
[0.79, 1.05] |
[1.09, 0.89] |
0 |
| 187 |
M77 |
2GNI |
2GNI_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.966] |
[0.136] |
[1.44] |
[1.87] |
0 |
| 188 |
M77 |
5LCP |
5LCP_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.985] |
[0.08] |
[0.27] |
[0.65] |
0 |
| 189 |
M77 |
5NW8 |
5NW8_4 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.969] |
[0.125] |
[0.28] |
[0.51] |
0 |
| 190 |
M77 |
5O0E |
5O0E_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.995] |
[0.082] |
[0.25] |
[0.51] |
0 |
| 191 |
M77 |
5OK3 |
5OK3_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.982] |
[0.074] |
[0.23] |
[0.47] |
0 |
| 192 |
M77 |
6EM2 |
6EM2_2 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[0.85] |
[0.962] |
[0.082] |
[0.51] |
[0.65] |
0 |
| 193 |
M77 |
6ERW |
6ERW_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.099] |
[0.24] |
[0.41] |
0 |
| 194 |
M77 |
6I2A |
6I2A_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.975] |
[0.082] |
[0.34] |
[0.71] |
0 |
| 195 |
M77 |
6I2C |
6I2C_3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.959] |
[0.122] |
[0.42] |
[0.64] |
0 |
| 196 |
M77 |
6YNA |
6YNA_4 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE |
C14H17N3O2S |
c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 |
291.369 |
['CHEMBL38380'] |
['DB08162'] |
10 |
|
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
[A] |
[Y] |
[1.0] |
[0.76] |
[0.947] |
[0.1] |
[0.28] |
[0.66] |
1 |
| 197 |
NCA |
5N3H |
5N3H_2 |
NICOTINAMIDE |
C6H6N2O |
c1cc(cnc1)C(=O)N |
122.125 |
['CHEMBL1140'] |
['DB02701'] |
1 |
|
|
NC(=O)c1cccnc1 |
[NaN] |
[N] |
[1.0] |
[1.0] |
[0.915] |
[0.098] |
[0.23] |
[0.35] |
0 |
| 198 |
NPO |
6Z08 |
6Z08_2 |
P-NITROPHENOL |
C6H5NO3 |
c1cc(ccc1[N+](=O)[O-])O |
139.109 |
['CHEMBL14130'] |
['DB04417'] |
1 |
|
|
O=[N+]([O-])c1ccc(O)cc1 |
[NaN] |
[Y] |
[1.0] |
[0.95] |
[0.923] |
[0.103] |
[0.23] |
[0.48] |
0 |
| 199 |
NTN |
6ZN0 |
6ZN0_4 |
ISONICOTINAMIDINE |
C6H7N3 |
c1cnccc1C(=N)N |
121.14 |
NaN |
NaN |
1 |
|
|
N=C(N)c1ccncc1 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.922, 0.828] |
[0.094, 0.2] |
[1.03, 0.12] |
[0.7, 0.22] |
0 |
| 200 |
NU3 |
4C35 |
4C35_3 |
2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide |
C14H11N3O2 |
c1cc(c2c(c1)[nH]c(n2)c3ccc(cc3)O)C(=O)N |
253.256 |
['CHEMBL131719'] |
NaN |
1 |
|
|
NC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.984] |
[0.096] |
[0.85] |
[0.81] |
0 |
| 201 |
NVV |
4UJ2 |
4UJ2_3 |
7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
C19H16IN3O2 |
c1cc(cc(c1)I)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O |
445.254 |
NaN |
NaN |
1 |
|
|
O=C(c1cccc(I)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[0.96] |
[0.96] |
[0.097] |
[2.3] |
[1.84] |
0 |
| 202 |
NVX |
4UJ1 |
4UJ1_3 |
7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
C19H16ClN3O2 |
c1cc(cc(c1)Cl)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O |
353.802 |
NaN |
NaN |
2 |
|
|
O=C(c1cccc(Cl)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[0.9772] |
[0.923] |
[0.108] |
[2.8] |
[2.85] |
0 |
| 203 |
NVX |
4Z84 |
4Z84_3 |
7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
C19H16ClN3O2 |
c1cc(cc(c1)Cl)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O |
353.802 |
NaN |
NaN |
2 |
|
|
O=C(c1cccc(Cl)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[0.9729] |
[0.84] |
[0.132] |
[0.35] |
[0.8] |
0 |
| 204 |
O72 |
6Y2O |
6Y2O_4 |
1,7-naphthyridin-8-amine |
C8H7N3 |
c1cc2ccnc(c2nc1)N |
145.161 |
NaN |
NaN |
2 |
|
|
Nc1nccc2cccnc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.957] |
[0.127] |
[0.14] |
[0.78] |
0 |
| 205 |
O72 |
6YNR |
6YNR_5 |
1,7-naphthyridin-8-amine |
C8H7N3 |
c1cc2ccnc(c2nc1)N |
145.161 |
NaN |
NaN |
2 |
|
|
Nc1nccc2cccnc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.953] |
[0.086] |
[0.23] |
[0.9] |
0 |
| 206 |
OGB |
6Y89 |
6Y89_3 |
methyl isoquinoline-5-carboxylate |
C11H9NO2 |
COC(=O)c1cccc2c1ccnc2 |
187.195 |
NaN |
NaN |
1 |
|
|
COC(=O)c1cccc2cnccc12 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.466, 0.534] |
[0.965, 0.965] |
[0.081, 0.081] |
[0.25, 0.25] |
[0.37, 0.39] |
2 |
| 207 |
P4Q |
6YOU |
6YOU_2 |
pyrido[3,2-d]pyrimidin-4-amine |
C7H6N4 |
c1cc2c(c(ncn2)N)nc1 |
146.149 |
NaN |
NaN |
1 |
|
|
Nc1ncnc2cccnc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.928] |
[0.103] |
[0.35] |
[0.59] |
0 |
| 208 |
P4W |
6YOT |
6YOT_3 |
~{N},~{N}-dimethylisoquinoline-5-sulfonamide |
C11H12N2O2S |
CN(C)S(=O)(=O)c1cccc2c1ccnc2 |
236.29 |
NaN |
NaN |
1 |
|
|
CN(C)S(=O)(=O)c1cccc2cnccc12 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 0.686] |
[0.984, 0.842] |
[0.076, 0.19] |
[0.19, 0.23] |
[0.32, 0.37] |
0 |
| 209 |
P72 |
6YPS |
6YPS_3 |
4-oxidanylbenzenecarboximidamide |
C7H8N2O |
[H]/N=C(\c1ccc(cc1)O)/N |
136.151 |
['CHEMBL363685'] |
NaN |
1 |
|
|
[H]/N=C(/N)c1ccc(O)cc1 |
[NaN] |
[Y] |
[1.0] |
[0.843] |
[0.825] |
[0.173] |
[1.01] |
[1.28] |
0 |
| 210 |
PTV |
4IJ9 |
4IJ9_3 |
2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone |
C13H10N4OS2 |
c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3 |
302.375 |
NaN |
NaN |
1 |
|
|
O=C(CSc1n[nH]c(-c2ccncc2)n1)c1cccs1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.98] |
[0.12] |
[2.21] |
[2.56] |
0 |
| 211 |
PZX |
4IE9 |
4IE9_3 |
pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate |
C11H11N3O2 |
Cc1cc(n[nH]1)C(=O)OCc2cccnc2 |
217.224 |
NaN |
NaN |
1 |
|
|
Cc1cc(C(=O)OCc2cccnc2)n[nH]1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.921] |
[0.106] |
[2.52] |
[2.16] |
0 |
| 212 |
QNI |
3ZO3 |
3ZO3_3 |
6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE |
C14H20N6 |
c1[nH]c2c(n1)c(ncn2)N3CCCC4(C3)CCNCC4 |
272.349 |
['CHEMBL2420913'] |
NaN |
1 |
|
|
c1nc(N2CCCC3(CCNCC3)C2)c2nc[nH]c2n1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.982] |
[0.09] |
[1.88] |
[0.95] |
0 |
| 213 |
QWI |
3ZO4 |
3ZO4_4 |
6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE |
C20H24N6 |
c1ccc(cc1)[C@@H]2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4 |
348.445 |
NaN |
NaN |
1 |
|
|
c1ccc([C@@H]2CCNC3(CCN(c4ncnc5[nH]cnc45)CC3)C2)cc1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.933] |
[0.086] |
[0.96] |
[1.21] |
0 |
| 214 |
RKD |
4AXA |
4AXA_3 |
(2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium |
C17H17ClN3O |
c1cc(ccc1c2c[nH]nc2)[C@@](C[NH3+])(c3ccc(cc3)Cl)O |
314.789 |
NaN |
NaN |
1 |
|
|
NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 |
[NaN] |
[Y] |
[1.0] |
[0.87] |
[0.947] |
[0.138] |
[0.43] |
[0.5] |
0 |
| 215 |
S3N |
4UJ9 |
4UJ9_3 |
7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
C20H16F3N3O2 |
c1cc(ccc1C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O)C(F)(F)F |
387.355 |
NaN |
NaN |
1 |
|
|
O=C(c1ccc(C(F)(F)F)cc1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.957] |
[0.086] |
[2.25] |
[2.14] |
0 |
| 216 |
S69 |
3POO |
3POO_3 |
N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide |
C17H18N2O4 |
Cc1cc(cc(c1/C=N/NC(=O)Cc2cccc(c2)OC)O)O |
314.336 |
NaN |
NaN |
1 |
|
|
COc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.954] |
[0.11] |
[3.23] |
[1.45] |
0 |
| 217 |
S95 |
7AXV |
7AXV_3 |
isoquinoline-5-sulfonic acid |
C9H7NO3S |
c1cc2cnccc2c(c1)S(=O)(=O)O |
209.222 |
NaN |
NaN |
1 |
|
|
O=S(=O)(O)c1cccc2cnccc12 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.958, 0.847] |
[0.105, 0.179] |
[NaN, NaN] |
[NaN, NaN] |
0 |
| 218 |
S9B |
7AXT |
7AXT_3 |
isoquinoline-5-carboxylic acid |
C10H7NO2 |
c1cc2cnccc2c(c1)C(=O)O |
173.168 |
NaN |
NaN |
1 |
|
|
O=C(O)c1cccc2cnccc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.948] |
[0.123] |
[NaN] |
[NaN] |
0 |
| 219 |
SIJ |
3ZO1 |
3ZO1_3 |
6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE |
C14H20N6 |
c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCCN4)CC3 |
272.349 |
['CHEMBL2420909'] |
NaN |
1 |
|
|
c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.963] |
[0.081] |
[1.15] |
[1.68] |
0 |
| 220 |
SKE |
3AMA |
3AMA_3 |
4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide |
C15H12F2N6O3S |
c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F |
394.356 |
['CHEMBL191003'] |
NaN |
1 |
|
|
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.952] |
[0.087] |
[1.87] |
[1.47] |
0 |
| 221 |
SMY |
3OW3 |
3OW3_3 |
(2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine |
C22H26N6OS |
C[C@H]1c2c(ncnc2N3CCN(CC3)C(=O)[C@@H](Cc4c[nH]c5c4cccc5)N)CS1 |
422.546 |
['CHEMBL1235979'] |
NaN |
1 |
|
|
C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4c[nH]c5ccccc45)CC3)c21 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.815] |
[0.223] |
[1.27] |
[2.95] |
0 |
| 222 |
SS3 |
2UZT |
2UZT_3 |
(2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE |
C22H22N4O |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccccc4)N |
358.436 |
['CHEMBL379218'] |
['DB08568'] |
1 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[1.76] |
[1.32] |
0 |
| 223 |
SS4 |
2UZW |
2UZW_3 |
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE |
C22H21BrN4O |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccc(cc4)Br)N |
437.332 |
['CHEMBL229855'] |
['DB08569'] |
1 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[1.14] |
[1.02] |
0 |
| 224 |
SS5 |
2UZV |
2UZV_3 |
(2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE |
C29H34N4O2 |
Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4cccc(c4)OCC5CCCCC5)N |
470.606 |
['CHEMBL226796'] |
NaN |
1 |
|
|
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3)cc12 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[NaN] |
[NaN] |
[1.65] |
[1.27] |
0 |
| 225 |
STU |
4C34 |
4C34_3 |
STAUROSPORINE |
C28H26N4O3 |
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC |
466.531 |
['CHEMBL388978'] |
['DB02010'] |
1 |
|
|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.947] |
[0.086] |
[1.51] |
[1.02] |
0 |
| 226 |
T7W |
7BB0 |
7BB0_3 |
(R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid |
C20H22N6O4 |
CC(C)(CC(=O)N1Cc2c([nH]cn2)C[C@@H]1c3nc(no3)c4ccncc4)CC(=O)O |
410.426 |
NaN |
NaN |
1 |
|
|
CC(C)(CC(=O)O)CC(=O)N1Cc2nc[nH]c2C[C@@H]1c1nc(-c2ccncc2)no1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.944] |
[0.104] |
[0.95] |
[1.04] |
0 |
| 227 |
T82 |
7BAQ |
7BAQ_3 |
(S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium |
C16H15BrClN3O2 |
c1cc(cc(c1)Cl)[C@@H](CN)C(=O)N/N=C/c2ccc(c(c2)Br)O |
396.666 |
NaN |
NaN |
2 |
|
|
NC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1cccc(Cl)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.981] |
[0.089] |
[0.34] |
[0.62] |
0 |
| 228 |
T82 |
7BAR |
7BAR_2 |
(S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium |
C16H15BrClN3O2 |
c1cc(cc(c1)Cl)[C@@H](CN)C(=O)N/N=C/c2ccc(c(c2)Br)O |
396.666 |
NaN |
NaN |
2 |
|
|
NC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1cccc(Cl)c1 |
[A, B] |
[Y, Y] |
[1.0, 1.0] |
[0.41, 0.59] |
[0.986, 0.986] |
[0.107, 0.107] |
[0.2, 0.22] |
[0.46, 0.45] |
2 |
| 229 |
UNU |
6SNX |
6SNX_2 |
BENZAMIDE |
C7H7NO |
c1ccc(cc1)C(=O)N |
121.137 |
['CHEMBL267373'] |
NaN |
1 |
|
|
NC(=O)c1ccccc1 |
[NaN, NaN] |
[N, N] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.813, 0.966] |
[0.178, 0.073] |
[0.31, 0.45] |
[0.19, 0.27] |
0 |
| 230 |
VUP |
4C38 |
4C38_3 |
4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine |
C11H12N6O |
CCn1c2cc(ncc2nc1c3c(non3)N)C |
244.253 |
NaN |
NaN |
1 |
|
|
CCn1c(-c2nonc2N)nc2cnc(C)cc21 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.971] |
[0.06] |
[0.99] |
[2.9] |
0 |
| 231 |
VX6 |
3AMB |
3AMB_3 |
CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE |
C23H28N8OS |
Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C |
464.586 |
['CHEMBL572878'] |
NaN |
1 |
|
|
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.956] |
[0.089] |
[1.79] |
[1.83] |
0 |
| 232 |
XFE |
3MVJ |
3MVJ_3 |
(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine |
C11H15N5 |
Cc1c[nH]c2c1c(ncn2)[N@]3CC[C@H](C3)N |
217.27 |
['CHEMBL1173273'] |
NaN |
1 |
|
|
Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12 |
[NaN, NaN] |
[Y, Y] |
[1.0, 1.0] |
[1.0, 1.0] |
[0.938, 0.935] |
[0.141, 0.175] |
[0.95, 1.02] |
[3.96, 3.29] |
0 |
| 233 |
Y27 |
2GNF |
2GNF_3 |
(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE |
C14H21N3O |
C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N |
247.336 |
NaN |
['DB08756'] |
2 |
|
|
C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.933] |
[0.116] |
[1.57] |
[1.37] |
0 |
| 234 |
Y27 |
2GNJ |
2GNJ_3 |
(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE |
C14H21N3O |
C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N |
247.336 |
NaN |
['DB08756'] |
2 |
|
|
C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.949] |
[0.103] |
[1.26] |
[1.03] |
0 |
| 235 |
YTP |
3OOG |
3OOG_3 |
1-(4-hydroxy-3-methylphenyl)ethanone |
C9H10O2 |
Cc1cc(ccc1O)C(=O)C |
150.174 |
['CHEMBL375739'] |
NaN |
1 |
|
|
CC(=O)c1ccc(O)c(C)c1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.925] |
[0.129] |
[0.94] |
[0.86] |
0 |
| 236 |
Z21 |
4C37 |
4C37_3 |
4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine |
C10H9BrN6O |
CCn1c2cc(ncc2nc1c3c(non3)N)Br |
309.122 |
NaN |
NaN |
1 |
|
|
CCn1c(-c2nonc2N)nc2cnc(Br)cc21 |
[NaN] |
[Y] |
[1.0] |
[0.9] |
[0.991] |
[0.08] |
[0.75] |
[3.2] |
0 |
| 237 |
ZO9 |
4C36 |
4C36_3 |
4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine |
C13H13N5O |
c1ccc2c(c1)nc(n2CC3CC3)c4c(non4)N |
255.275 |
['CHEMBL1078930'] |
NaN |
1 |
|
|
Nc1nonc1-c1nc2ccccc2n1CC1CC1 |
[NaN] |
[Y] |
[1.0] |
[1.0] |
[0.957] |
[0.096] |
[0.62] |
[0.72] |
0 |
| 238 |
ZWG |
8SF8 |
8SF8_3 |
N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide |
C19H22N4O |
CC(C)C[C@H](C(=O)Nc1ccc(cc1)c2ccnc3c2cc[nH]3)N |
322.404 |
NaN |
NaN |
1 |
|
|
CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1 |
[NaN] |
[Y] |
[1.0] |
[0.858] |
[0.82] |
[0.22] |
[1.64] |
[1.2] |
0 |